3-{[(4-Chlorophenyl)sulfonyl]methyl}-4-nitrobenzenecarboxylic acid , CAS No.339276-54-9

CAS: 339276-54-9 Cat. No.: C984582 Peso molecular: 355.75 PubChem CID: 1476508

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC=C1S(=O)(=O)CC2=C(C=CC(=C2)C(=O)O)[N+](=O)[O-])Cl
• IUPAC Name: 3-[(4-chlorophenyl)sulfonylmethyl]-4-nitrobenzoic acid
• InChIKey: YSMSWDDIASQMJQ-UHFFFAOYSA-N
• INCHI: 1S/C14H10ClNO6S/c15-11-2-4-12(5-3-11)23(21,22)8-10-7-9(14(17)18)1-6-13(10)16(19)20/h1-7H,8H2,(H,17,18)
• Isómeros SMILES: C1=CC(=CC=C1S(=O)(=O)CC2=C(C=CC(=C2)C(=O)O)[N+](=O)[O-])Cl
• PubChem CID: 1476508
• Peso molecular: 355.75

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzoic acids and derivatives
• Alternative Parents: Benzenesulfonyl compounds Benzoic acids Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds Chlorobenzenes Aryl chlorides Sulfones Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Monocarboxylic acids and derivatives Organic oxoazanium compounds Organochlorides Organopnictogen compounds Hydrocarbon derivatives Organooxygen compounds Organonitrogen compounds Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - Benzoic acid - Benzenesulfonyl group - Nitrobenzene - Nitroaromatic compound - Benzoyl - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Sulfone - Sulfonyl - Organic nitro compound - C-nitro compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Carboxylic acid - Organic oxoazanium - Monocarboxylic acid or derivatives - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organooxygen compound - Organic nitrogen compound - Organohalogen compound - Hydrocarbon derivative - Organochloride - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organosulfur compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. These are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propiedades químicas y físicas

• Peso molecular: 355.800 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 354.992 Da
• Monoisotopic Mass: 354.992 Da
• Topological Polar Surface Area: 126.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 547.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1